(Q105309269)

English

(1R,4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

10-Hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

442.344695332 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,4R,4aS,6aS,6aR,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₆O₃

0 references

canonical SMILES

O=C(O)C1CCC(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC12

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isomeric SMILES

C[C@@H]1CC[C@H](C(=O)O)[C@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21

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found in taxon

Shorea worthingtonii

1 reference

stated in

Three hydroxy ellagic acid methyl ethers, chrysophanol and scopoletin from Shorea worthingtonii and Vatica obscura

Identifiers

InChI

InChI=1S/C29H46O3/c1-17-7-8-19(25(31)32)18-11-15-28(5)20(24(17)18)9-10-22-27(4)14-13-23(30)26(2,3)21(27)12-16-29(22,28)6/h9,17-19,21-24,30H,7-8,10-16H2,1-6H3,(H,31,32)/t17-,18-,19+,21+,22-,23+,24+,27+,28-,29-/m1/s1

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InChIKey

WNSFSDRSFORRFL-LPRKESJHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WNSFSDRSFORRFL-LPRKESJHSA-N

(Q105309269)

(1R,4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid

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Identifiers

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